Fig. 1: Geometry and electronic structure of the defect. | npj Computational Materials

Fig. 1: Geometry and electronic structure of the defect.

From: An L-band emitter with quantum memory in silicon

Fig. 1: Geometry and electronic structure of the defect.

a The atomic structure of the CiOi defect complex, consisting of neighbouring carbon (Ci−Si1) and oxygen (Oi−Si2) split-interstitial defects. b Kohn–Sham level structure of the \({{{{{\rm{C}}}}}_{{{{\rm{i}}}}}{{{{\rm{O}}}}}_{{{{\rm{i}}}}}}^{0}\) defect ground state (\({}^{1}{A}^{{\prime} }\)), singlet (1A″), and triplet (3A″) excited states in the spin-polarised HSE06 calculation. VBM, CBM, and C labels show the valence band maximum, the conduction band minimum and the dangling bond orbital of the carbon atom, respectively.

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